ChemSpider 2D Image | 1-linoleoyl-sn-glycerol | C21H38O4

1-linoleoyl-sn-glycerol

  • Molecular FormulaC21H38O4
  • Average mass354.524 Da
  • Monoisotopic mass354.277008 Da
  • ChemSpider ID4941255

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2,3-Dihydroxypropyl (9Z,12Z)-9,12-octadecadienoate [ACD/IUPAC Name]
(2S)-2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
(2S)-2,3-Dihydroxypropyl-(9Z,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadécadiénoate de (2S)-2,3-dihydroxypropyle [French] [ACD/IUPAC Name]
1-linoleoyl-sn-glycerol
9,12-Octadecadienoic acid, (2S)-2,3-dihydroxypropyl ester, (9Z,12Z)- [ACD/Index Name]
(±)-2,3-Dihydroxypropyl 9(Z),12(Z)-octadecadienoate
(9Z,12Z)-Octadeca-9,12-dienoic acid (S)-2,3-dihydroxy-propyl ester
(9Z,12Z)-octadeca-9,12-dienoic acid [(2S)-2,3-dihydroxypropyl] ester
(S)-1-monolinolein
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 485.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.5±6.0 kJ/mol
Flash Point: 157.0±20.8 °C
Index of Refraction: 1.489
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17609.25
ACD/KOC (pH 5.5): 38079.21
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17609.23
ACD/KOC (pH 7.4): 38079.18
Polar Surface Area: 67 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 361.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-011  (Modified Grain method)
    Subcooled liquid VP: 1.51E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03031
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56317 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-008  atm-m3/mole
   Group Method:   8.48E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.972E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -5.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1788
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1742  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9897
   Biowin6 (MITI Non-Linear Model):   0.9422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7801
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 12.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  0.313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.0068 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.2068 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.891 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  580.6
      Log Koc:  2.764 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.563 (BCF = 365.9)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.712E+004  hours   (1547 days)
    Half-Life from Model Lake : 4.051E+005  hours   (1.688E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0299          0.664        1000       
   Water     6.39            360          1000       
   Soil      34.5            720          1000       
   Sediment  59.1            3.24e+003    0          
     Persistence Time: 1.03e+003 hr

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